Toward Crystal Structure Prediction for Conformationally Flexible Molecules: The Headaches Illustrated by Aspirin
- 7 October 2004
- journal article
- research article
- Published by American Chemical Society (ACS) in Crystal Growth & Design
- Vol. 4 (6), 1119-1127
- https://doi.org/10.1021/cg049922u
Abstract
No abstract availableKeywords
This publication has 28 references indexed in Scilit:
- High-Field/High-Frequency ESR Study of Gd@C82-IThe Journal of Physical Chemistry A, 2003
- Interesting proton behaviour in molecular structures. Variable temperature neutron diffraction and ab initio study of acetylsalicylic acid: characterising librational motions and comparing protons in different hydrogen bonding potentialsElectronic supplementary information (ESI) available: bond lengths and angles from the refinements, refined atomic coordinates and ADPs. See http://www.rsc.org/suppdata/nj/b2/b203775k/New Journal of Chemistry, 2002
- Ten years of experience in polymorph prediction: what next?CrystEngComm, 2002
- Structure and intermolecular potentials in molecular crystalsModelling and Simulation in Materials Science and Engineering, 2002
- Which organic crystal structures are predictable by lattice energy minimisation?CrystEngComm, 2001
- Dimer or Catemer? Low-Energy Crystal Packings for Small Carboxylic AcidsThe Journal of Physical Chemistry B, 2000
- The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamolCrystEngComm, 2000
- Potential polymorphs of aspirinJournal of Computational Chemistry, 1999
- Polymorphic Forms of Organic Crystals at Room Conditions: Thermodynamic and Structural ImplicationsJournal of the American Chemical Society, 1995
- The superstructure of the intermediate pyrrhotite. II. One-dimensional out-of-step vector of Fe vacancies in the incommensurate structure with compositional range from Fe9S10to Fe11S12Acta Crystallographica Section A, 1981